BoltzGen 0.2.0

Webpage

https://github.com/HannesStark/boltzgen

Version

0.2.0

Installation Environment

• Python 3.12.12 (pyenv 2.6.17)

Brief Installation Procedure

$ module load pyenv/2.6.17
$ export PYENV_ROOT=/apl/pyenv/repos/2.6.17
$ pyenv virtualenv 3.12.12 3.12.12-boltzgen-0.2.0
$ pyenv activate 3.12.12-boltzgen-0.2.0
(3.12.12-boltzgen-0.2.0) $ eval "$(pyenv init -)"
(3.12.12-boltzgen-0.2.0) $ pip install boltzgen==0.2.0

Job Sample

#!/bin/sh
#PBS -l select=1:ncpus=16:mpiprocs=1:ompthreads=16:ngpus=1
#PBS -l walltime=24:00:00

if [ ! -z "${PBS_O_WORKDIR}" ]; then
 cd "${PBS_O_WORKDIR}"
else
 export OMP_NUM_THREADS=16
fi

module -s purge
module -s load boltzgen/0.2.0

INPUT=1g13prot.yaml
OUTPUT=output_sample
PROTOCOL=protein-anything
NUM_DESIGNS=10
BUDGET=2

CACHEDIR=/apl/boltzgen/0.2.0/cache

boltzgen run ${INPUT} \
   --output ${OUTPUT} \
   --protocol ${PROTOCOL} \
   --num_designs ${NUM_DESIGNS} \
   --budget ${BUDGET} \
   --cache ${CACHEDIR}

Notes

• This is installed in the pyenv environment prepared on the shared area.